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IBS-ZINC02452755

 MMsINC code: MMs01868685
Type: Ionized
Formula: C22H31N4O2+
SMILES:   O=C(CN1CCC([NH+]2CCCCC2)(CC1)C(=O)N)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H30N4O2/c1-16-20(17-7-3-4-8-18(17)24-16)19(27)15-25-13-9-22(10-14-25,21(23)28)26-11-5-2-6-12-26/h3-4,7-8,24H,2,5-6,9-15H2,1H3,(H2,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -3.64956  SlogP: 1.04772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639388  Sterimol/B1: 2.09871  Sterimol/B2: 3.49773  Sterimol/B3: 4.71108
  Sterimol/B4: 8.50371  Sterimol/L: 18.3948 
 
 Surface and Volume Properties
  Accessible surface: 654.737  Positive charged surface: 462.794  Negative charged surface: 187.496  Volume: 387.25
  Hydrophobic surface: 513.706  Hydrophilic surface: 141.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01868684
IBS-ZINC02452755